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SmTh(AlPt2)2

Alexandria ALEX

Alex-ID: agm034259101 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmTh(AlPt2)2
Alex-ID
agm034259101
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.42
ų
Cell a
10.1282
Å
Cell b
10.1282
Å
Cell c
10.1282
Å
α angle
24.85
°
β angle
24.85
°
γ angle
24.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh(AlPt2)2
Sm
1.00 · 12.5%
Th
1.00 · 12.5%
Al
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.1287
eV/atom
Corrected total energy
-53.0185
eV
Raw total energy
-53.0185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

ThAlPt2 Sm2Al3Pt4 ThPt2

Computed at

2025-06-30 17:29:27

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034259101).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm034259101
data_agm034259101
_cell_length_a     10.12816
_cell_length_b     10.12816
_cell_length_c     10.12816
_cell_angle_alpha  24.85247
_cell_angle_beta   24.85247
_cell_angle_gamma  24.85247
_cell_volume       161.42047
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75316 0.75316 0.75316 1.00000
  Al2 Al 0.24684 0.24684 0.24684 1.00000
  Pt1 Pt 0.10605 0.10605 0.10605 1.00000
  Pt2 Pt 0.60747 0.60747 0.60747 1.00000
  Pt3 Pt 0.39253 0.39253 0.39253 1.00000
  Pt4 Pt 0.89395 0.89395 0.89395 1.00000
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